def test_rsh_df(self):
mf = pbcdft.UKS(cell)
mf.xc = 'camb3lyp'
mf.kernel()
self.assertAlmostEqual(mf.e_tot, -2.3032261128220544, 7)
mf = pbcdft.UKS(cell).density_fit()
mf.xc = 'camb3lyp'
mf.omega = .15
mf.kernel()
self.assertAlmostEqual(mf.e_tot, -2.3987656490734555, 7)
def test_pp_UKS(self):
cell = pbcgto.Cell()
cell.unit = 'A'
cell.atom = '''
Si 2.715348700 2.715348700 0.000000000;
Si 2.715348700 0.000000000 2.715348700;
'''
cell.basis = 'gth-szv'
cell.pseudo = 'gth-pade'
Lx = Ly = Lz = 5.430697500
cell.a = np.diag([Lx, Ly, Lz])
cell.mesh = np.array([17] * 3)
cell.verbose = 5
cell.output = '/dev/null'
cell.build()
mf = pbcdft.UKS(cell)
mf.xc = 'blyp'
self.assertAlmostEqual(mf.scf(), -7.6058004283213396, 8)
mf.xc = 'lda,vwn'
self.assertAlmostEqual(mf.scf(), -7.6162130840535092, 8)
def test_nr_uks_gga(self):
mf = dft.UKS(cell)
mf.xc = 'b88,'
mf = scf.newton(mf)
mf.conv_tol_grad = 1e-4
mf.kernel()
self.assertAlmostEqual(mf.e_tot, -9.9355341416893559, 8)
def test_nr_uks_lda(self):
mf = dft.UKS(cell)
mf.xc = 'lda,'
mf = scf.newton(mf)
mf.conv_tol_grad = 1e-4
mf.kernel()
self.assertAlmostEqual(mf.e_tot, -9.7670882971475663, 8)
def test_gen_uhf_response(self):
numpy.random.seed(9)
dm1 = numpy.random.random(dm_he.shape)
dm1 = dm1 + dm1.transpose(0, 2, 1)
mydf = df.FFTDF(cell_he)
ni = dft.numint.NumInt()
mf = dft.UKS(cell_he)
mf.with_df = multigrid.MultiGridFFTDF(cell_he)
mf.xc = 'lda,'
ref = dft.numint.nr_uks_fxc(ni, cell_he, mydf.grids, mf.xc, dm_he, dm1)
vj = mydf.get_jk(dm1, with_k=False)[0]
ref += vj[0] + vj[1]
v = multigrid._gen_uhf_response(mf, dm_he, with_j=True)(dm1)
self.assertEqual(ref.dtype, v.dtype)
self.assertEqual(ref.shape, v.shape)
self.assertAlmostEqual(abs(v - ref).max(), 0, 9)
mf.xc = 'b88,'
ref = dft.numint.nr_uks_fxc(ni, cell_he, mydf.grids, mf.xc, dm_he, dm1)
ref += vj[0] + vj[1]
v = multigrid._gen_uhf_response(mf, dm_he, with_j=True)(dm1)
self.assertEqual(ref.dtype, v.dtype)
self.assertEqual(ref.shape, v.shape)
self.assertAlmostEqual(abs(v - ref).max(), 0, 7)
def test_multigrid_uks(self):
mf = dft.UKS(cell_he)
mf.xc = 'lda,'
ref = mf.get_veff(cell_he, numpy.array((dm_he[0], dm_he[0])))
out = multigrid.multigrid(mf).get_veff(cell_he, (dm_he[0], dm_he[0]))
self.assertAlmostEqual(float(abs(ref - out).max()), 0, 9)
self.assertAlmostEqual(abs(ref.exc - out.exc).max(), 0, 9)
self.assertAlmostEqual(abs(ref.ecoul - out.ecoul).max(), 0, 9)
def get_solids_energy(xc="lda", with_df=False):
solnames = ["Li"]
for solname in solnames:
t0 = time.time()
sol = get_solid(solname)
mf = dft.UKS(sol)
if with_df:
auxbasis = "def2-svp-jkfit"
mf = mf.density_fit(auxbasis=auxbasis)
mf.xc = xc
mf.grids.level = 4
energy = mf.kernel()
t1 = time.time()
print("Solid %s: %.8e (%.3e)" % (solname, energy, t1 - t0))
def test_getattr(self):
from pyscf.pbc import scf, dft, cc, tdscf
cell = pgto.M(atom='He', a=np.eye(3) * 4, basis={'He': [[0, (1, 1)]]})
self.assertEqual(cell.HF().__class__, scf.HF(cell).__class__)
self.assertEqual(cell.KS().__class__, dft.KS(cell).__class__)
self.assertEqual(cell.UKS().__class__, dft.UKS(cell).__class__)
self.assertEqual(cell.KROHF().__class__, scf.KROHF(cell).__class__)
self.assertEqual(cell.KKS().__class__, dft.KKS(cell).__class__)
self.assertEqual(cell.CCSD().__class__, cc.ccsd.RCCSD)
self.assertEqual(cell.TDA().__class__, tdscf.rhf.TDA)
self.assertEqual(cell.TDBP86().__class__, tdscf.rks.TDDFTNoHybrid)
self.assertEqual(cell.TDB3LYP().__class__, tdscf.rks.TDDFT)
self.assertEqual(cell.KCCSD().__class__, cc.kccsd_rhf.KRCCSD)
self.assertEqual(cell.KTDA().__class__, tdscf.krhf.TDA)
self.assertEqual(cell.KTDBP86().__class__, tdscf.krks.TDDFTNoHybrid)
self.assertRaises(AttributeError, lambda: cell.xyz)
self.assertRaises(AttributeError, lambda: cell.TDxyz)
def UKS(cell, *args):
from pyscf.pbc import dft
return dft.UKS(cell, *args)
def test_rsh_df(self):
mf = pbcdft.UKS(cell).density_fit()
mf.xc = 'camb3lyp'
mf.omega = .15
mf.kernel()
self.assertAlmostEqual(mf.e_tot, -2.399571378419408, 7)
def test_rsh_df(self):
mf = pbcdft.UKS(cell).density_fit()
mf.xc = 'camb3lyp'
mf.omega = .15
mf.kernel()
self.assertAlmostEqual(mf.e_tot, -2.4766238116030683, 7)
def test_rsh_fft(self):
mf = pbcdft.UKS(cell)
mf.xc = 'camb3lyp'
mf.kernel()
self.assertAlmostEqual(mf.e_tot, -2.4745140703871877, 7)
def test_convert_to_scf(self):
from pyscf.pbc import dft
from pyscf.pbc import df
from pyscf.soscf import newton_ah
cell1 = cell.copy()
cell1.verbose = 0
pscf.addons.convert_to_rhf(dft.RKS(cell1))
pscf.addons.convert_to_uhf(dft.RKS(cell1))
#pscf.addons.convert_to_ghf(dft.RKS(cell1))
pscf.addons.convert_to_rhf(dft.UKS(cell1))
pscf.addons.convert_to_uhf(dft.UKS(cell1))
#pscf.addons.convert_to_ghf(dft.UKS(cell1))
#pscf.addons.convert_to_rhf(dft.GKS(cell1))
#pscf.addons.convert_to_uhf(dft.GKS(cell1))
#pscf.addons.convert_to_ghf(dft.GKS(cell1))
pscf.addons.convert_to_rhf(pscf.RHF(cell1).density_fit())
pscf.addons.convert_to_uhf(pscf.RHF(cell1).density_fit())
pscf.addons.convert_to_ghf(pscf.RHF(cell1).density_fit())
pscf.addons.convert_to_rhf(pscf.ROHF(cell1).density_fit())
pscf.addons.convert_to_uhf(pscf.ROHF(cell1).density_fit())
pscf.addons.convert_to_ghf(pscf.ROHF(cell1).density_fit())
pscf.addons.convert_to_rhf(pscf.UHF(cell1).density_fit())
pscf.addons.convert_to_uhf(pscf.UHF(cell1).density_fit())
pscf.addons.convert_to_ghf(pscf.UHF(cell1).density_fit())
#pscf.addons.convert_to_rhf(pscf.GHF(cell1).density_fit())
#pscf.addons.convert_to_uhf(pscf.GHF(cell1).density_fit())
pscf.addons.convert_to_ghf(pscf.GHF(cell1).density_fit())
pscf.addons.convert_to_rhf(pscf.RHF(cell1).x2c().density_fit())
pscf.addons.convert_to_uhf(pscf.RHF(cell1).x2c().density_fit())
pscf.addons.convert_to_ghf(pscf.RHF(cell1).x2c().density_fit())
pscf.addons.convert_to_rhf(pscf.ROHF(cell1).x2c().density_fit())
pscf.addons.convert_to_uhf(pscf.ROHF(cell1).x2c().density_fit())
pscf.addons.convert_to_ghf(pscf.ROHF(cell1).x2c().density_fit())
pscf.addons.convert_to_rhf(pscf.UHF(cell1).x2c().density_fit())
pscf.addons.convert_to_uhf(pscf.UHF(cell1).x2c().density_fit())
pscf.addons.convert_to_ghf(pscf.UHF(cell1).x2c().density_fit())
#pscf.addons.convert_to_rhf(pscf.GHF(cell1).x2c().density_fit())
#pscf.addons.convert_to_uhf(pscf.GHF(cell1).x2c().density_fit())
pscf.addons.convert_to_ghf(pscf.GHF(cell1).x2c().density_fit())
self.assertTrue(
isinstance(
pscf.addons.convert_to_rhf(
pscf.RHF(cell1).newton().density_fit().x2c()),
newton_ah._CIAH_SOSCF))
self.assertFalse(
isinstance(
pscf.addons.convert_to_uhf(
pscf.RHF(cell1).newton().density_fit().x2c()),
newton_ah._CIAH_SOSCF))
self.assertFalse(
isinstance(
pscf.addons.convert_to_ghf(
pscf.RHF(cell1).newton().density_fit().x2c()),
newton_ah._CIAH_SOSCF))
self.assertFalse(
isinstance(
pscf.addons.convert_to_rhf(
pscf.UHF(cell1).newton().density_fit().x2c()),
newton_ah._CIAH_SOSCF))
self.assertTrue(
isinstance(
pscf.addons.convert_to_uhf(
pscf.UHF(cell1).newton().density_fit().x2c()),
newton_ah._CIAH_SOSCF))
self.assertFalse(
isinstance(
pscf.addons.convert_to_ghf(
pscf.UHF(cell1).newton().density_fit().x2c()),
newton_ah._CIAH_SOSCF))
#self.assertFalse(isinstance(pscf.addons.convert_to_rhf(pscf.GHF(cell1).newton().density_fit().x2c()), newton_ah._CIAH_SOSCF))
#self.assertFalse(isinstance(pscf.addons.convert_to_uhf(pscf.GHF(cell1).newton().density_fit().x2c()), newton_ah._CIAH_SOSCF))
self.assertTrue(
isinstance(
pscf.addons.convert_to_ghf(
pscf.GHF(cell1).newton().density_fit().x2c()),
newton_ah._CIAH_SOSCF))
mf1 = pscf.rhf.RHF(cell1)
cell2 = cell1.copy()
cell2.spin = 2
self.assertTrue(
isinstance(mf1.convert_from_(pscf.UHF(cell1)), pscf.hf.RHF))
self.assertTrue(
isinstance(mf1.convert_from_(pscf.UHF(cell2)), pscf.hf.RHF))
self.assertFalse(
isinstance(mf1.convert_from_(pscf.UHF(cell2)), pscf.rohf.ROHF))
self.assertFalse(
isinstance(mf1.convert_from_(pscf.UHF(cell1).newton()),
newton_ah._CIAH_SOSCF))
self.assertTrue(
isinstance(
mf1.convert_from_(pscf.UHF(cell2).density_fit()).with_df,
df.df.GDF))
self.assertTrue(
isinstance(
mf1.convert_from_(pscf.UHF(cell2).mix_density_fit()).with_df,
df.mdf.MDF))
self.assertFalse(
isinstance(mf1.convert_from_(pscf.ROHF(cell2)), pscf.rohf.ROHF))
self.assertRaises(AssertionError, mf1.convert_from_, kmf_u)
mf1 = pscf.rohf.ROHF(cell1)
self.assertTrue(
isinstance(mf1.convert_from_(pscf.UHF(cell1)), pscf.rohf.ROHF))
self.assertTrue(
isinstance(mf1.convert_from_(pscf.UHF(cell2)), pscf.rohf.ROHF))
self.assertFalse(
isinstance(mf1.convert_from_(pscf.UHF(cell1).newton()),
newton_ah._CIAH_SOSCF))
self.assertTrue(
isinstance(
mf1.convert_from_(pscf.UHF(cell2).density_fit()).with_df,
df.df.GDF))
self.assertTrue(
isinstance(
mf1.convert_from_(pscf.UHF(cell2).mix_density_fit()).with_df,
df.mdf.MDF))
self.assertTrue(
isinstance(mf1.convert_from_(pscf.RHF(cell1)), pscf.rohf.ROHF))
self.assertRaises(AssertionError, mf1.convert_from_, kmf_u)
mf1 = pscf.uhf.UHF(cell1)
self.assertTrue(
isinstance(mf1.convert_from_(pscf.RHF(cell1)), pscf.uhf.UHF))
self.assertFalse(
isinstance(mf1.convert_from_(pscf.RHF(cell1).newton()),
newton_ah._CIAH_SOSCF))
self.assertTrue(
isinstance(
mf1.convert_from_(pscf.RHF(cell1).density_fit()).with_df,
df.df.GDF))
self.assertTrue(
isinstance(
mf1.convert_from_(pscf.RHF(cell1).mix_density_fit()).with_df,
df.mdf.MDF))
self.assertRaises(AssertionError, mf1.convert_from_, kmf_u)
mf1 = pscf.ghf.GHF(cell1)
self.assertTrue(
isinstance(mf1.convert_from_(pscf.RHF(cell1)), pscf.ghf.GHF))
self.assertTrue(
isinstance(mf1.convert_from_(pscf.UHF(cell1)), pscf.ghf.GHF))
self.assertTrue(
isinstance(mf1.convert_from_(pscf.ROHF(cell1)), pscf.ghf.GHF))
self.assertRaises(AssertionError, mf1.convert_from_, kmf_u)
